methyl 4,6-dichloroquinoline-2-carboxylate

• ChemBase ID: 248836
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: n1c(cc(c2c1ccc(c2)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C11H7Cl2NO2/c1-16-11(15)10-5-8(13)7-4-6(12)2-3-9(7)14-10/h2-5H,1H3
• InChIKey: AHTTVCBWDAOWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloroquinoline-2-carboxylate
• Synonyms: methyl 4,6-dichloroquinoline-2-carboxylate

Database IDs

• CAS Number: 848501-96-2
• MDL Number: MFCD08458388
• PubChem SID: 164304746
• PubChem CID: 29923271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5283165
• LogD (pH = 7.4): 3.5283172
• Log P: 3.5283172
• Molar Refractivity: 61.2422 cm^3
• Polarizability: 25.138357 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%; 95+%; 98%